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All results from a given calculation for CH3OH (Methyl alcohol)

using model chemistry: BLYP/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-115.730336
Energy at 298.15K 
HF Energy-115.730336
Nuclear repulsion energy39.888630
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at BLYP/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3705 3685 20.93 77.15 0.23 0.37
2 A' 3030 3013 25.24 68.31 0.48 0.65
3 A' 2912 2896 66.16 153.30 0.03 0.07
4 A' 1472 1464 4.77 6.43 0.74 0.85
5 A' 1439 1431 3.55 0.99 0.22 0.36
6 A' 1331 1324 20.81 1.58 0.55 0.71
7 A' 1045 1039 9.94 4.00 0.25 0.39
8 A' 981 976 104.13 4.15 0.23 0.37
9 A" 2953 2937 56.98 76.86 0.75 0.86
10 A" 1461 1453 2.46 6.00 0.75 0.86
11 A" 1135 1129 0.19 1.58 0.75 0.86
12 A" 283 281 103.77 0.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 10873.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10814.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at BLYP/6-311+G(3df,2p)
ABC
4.22540 0.80753 0.77960

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability